7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C22H28F2N6O3 — CID 18445057

IUPAC7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCOc1cc(O)c(F)c(N2Cc3cnc(NC4CCC(N)CC4)nc3N(CC)C2=O)c1F
InChIInChI=1S/C22H28F2N6O3/c1-3-29-20-12(10-26-21(28-20)27-14-7-5-13(25)6-8-14)11-30(22(29)32)19-17(23)15(31)9-16(18(19)24)33-4-2/h9-10,13-14,31H,3-8,11,25H2,1-2H3,(H,26,27,28)
InChIKeyXUQVWFSJOJTMSX-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.51
Rot. Bonds6

About 7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one

7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18445057) has the molecular formula C22H28F2N6O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is 7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18445057
Molecular FormulaC22H28F2N6O3
Molecular Weight462.50 g/mol
Exact Mass462.22
IUPAC Name7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCOc1cc(O)c(F)c(N2Cc3cnc(NC4CCC(N)CC4)nc3N(CC)C2=O)c1F
InChIInChI=1S/C22H28F2N6O3/c1-3-29-20-12(10-26-21(28-20)27-14-7-5-13(25)6-8-14)11-30(22(29)32)19-17(23)15(31)9-16(18(19)24)33-4-2/h9-10,13-14,31H,3-8,11,25H2,1-2H3,(H,26,27,28)
InChIKeyXUQVWFSJOJTMSX-UHFFFAOYSA-N
XLogP3.51
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18445057) is 7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one is CCOc1cc(O)c(F)c(N2Cc3cnc(NC4CCC(N)CC4)nc3N(CC)C2=O)c1F.
What is the InChIKey of 7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is XUQVWFSJOJTMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6O3/c1-3-29-20-12(10-26-21(28-20)27-14-7-5-13(25)6-8-14)11-30(22(29)32)19-17(23)15(31)9-16(18(19)24)33-4-2/h9-10,13-14,31H,3-8,11,25H2,1-2H3,(H,26,27,28).
What are the key properties of 7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 462.50 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18445057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).